[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C14H13BrN4O5 — CID 3302352

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2cncc(Br)c2)c(=O)n(C)c1=O
InChIInChI=1S/C14H13BrN4O5/c1-18-11(16)10(12(21)19(2)14(18)23)9(20)6-24-13(22)7-3-8(15)5-17-4-7/h3-5H,6,16H2,1-2H3
InChIKeyJWLGIVOTYIFNMS-UHFFFAOYSA-N
MW397.19 g/mol
LogP-0.14
Rot. Bonds4

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 3302352) has the molecular formula C14H13BrN4O5 and a molecular weight of 397.19 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID3302352
Molecular FormulaC14H13BrN4O5
Molecular Weight397.19 g/mol
Exact Mass396.01
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2cncc(Br)c2)c(=O)n(C)c1=O
InChIInChI=1S/C14H13BrN4O5/c1-18-11(16)10(12(21)19(2)14(18)23)9(20)6-24-13(22)7-3-8(15)5-17-4-7/h3-5H,6,16H2,1-2H3
InChIKeyJWLGIVOTYIFNMS-UHFFFAOYSA-N
XLogP-0.14
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 5-bromopyridine-3-carboxylate
CID 140785
2-(4-Methylpiperidin-1-yl)-2-oxoethyl 5-bromopyridine-3-carboxylate
CID 2097394
[2-(Cyclohexylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2351060
[Cyclohexyl(methyl)carbamoyl]methyl 5-bromopyridine-3-carboxylate
CID 2386742
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2419067
2-[6-Amino-3-methyl-1-(2-methylpropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-2-oxoethyl 5,6-dichloropyridine-3-carboxylate
CID 2092679
[2-(Tert-butylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2411979
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-bromopyridine-3-carboxylate
CID 2416732
(2-Oxooxolan-3-yl) 5-bromopyridine-3-carboxylate
CID 2998811
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 16523046
2-(Cyclopentylamino)-2-oxoethyl 5-bromopyridine-3-carboxylate
CID 2432352
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4131003

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 3302352) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is Cn1c(N)c(C(=O)COC(=O)c2cncc(Br)c2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is JWLGIVOTYIFNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O5/c1-18-11(16)10(12(21)19(2)14(18)23)9(20)6-24-13(22)7-3-8(15)5-17-4-7/h3-5H,6,16H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 397.19 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 3302352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).